ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate

C15H15N5O3 — CID 94942232

IUPACethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nnc(C#N)c1C
InChIInChI=1S/C15H15N5O3/c1-3-23-15(22)11-6-4-5-7-12(11)17-14(21)9-20-10(2)13(8-16)18-19-20/h4-7H,3,9H2,1-2H3,(H,17,21)
InChIKeyHNUQTFYUTSTCJY-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.27
Rot. Bonds5

About ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate

ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate (PubChem CID 94942232) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate
PubChem CID94942232
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Nameethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nnc(C#N)c1C
InChIInChI=1S/C15H15N5O3/c1-3-23-15(22)11-6-4-5-7-12(11)17-14(21)9-20-10(2)13(8-16)18-19-20/h4-7H,3,9H2,1-2H3,(H,17,21)
InChIKeyHNUQTFYUTSTCJY-UHFFFAOYSA-N
XLogP1.27
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzamide
CID 82202082
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898
ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365892
ethyl 2-(propanoylamino)benzoate
CID 4190428
N-(5-chloro-2-methoxyphenyl)-2-(4-cyano-5-methyltriazol-1-yl)acetamide
CID 94941884
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
ethyl 2-[[2-(3-cyanoanilino)acetyl]amino]benzoate
CID 26438599
ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542475
ethyl 2-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]amino]benzoate
CID 110686826
ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate
CID 3477064
ethyl 2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 41376478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate (CID 94942232) is ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nnc(C#N)c1C.
What is the InChIKey of ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate?
The InChIKey is HNUQTFYUTSTCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-3-23-15(22)11-6-4-5-7-12(11)17-14(21)9-20-10(2)13(8-16)18-19-20/h4-7H,3,9H2,1-2H3,(H,17,21).
What are the key properties of ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate has a molecular weight of 313.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 94942232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).